(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

C21H20BrNO5 — CID 1033324

IUPAC(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1
InChIInChI=1S/C21H20BrNO5/c1-12-7-8-16(28-12)19(24)17-18(13-4-2-5-14(22)10-13)23(21(26)20(17)25)11-15-6-3-9-27-15/h2,4-5,7-8,10,15,18,25H,3,6,9,11H2,1H3/t15-,18-/m0/s1
InChIKeyQJVMWKNIKZMCEU-YJBOKZPZSA-N
MW446.30 g/mol
LogP4.11
Rot. Bonds5

About (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (PubChem CID 1033324) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
PubChem CID1033324
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1
InChIInChI=1S/C21H20BrNO5/c1-12-7-8-16(28-12)19(24)17-18(13-4-2-5-14(22)10-13)23(21(26)20(17)25)11-15-6-3-9-27-15/h2,4-5,7-8,10,15,18,25H,3,6,9,11H2,1H3/t15-,18-/m0/s1
InChIKeyQJVMWKNIKZMCEU-YJBOKZPZSA-N
XLogP4.11
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1033351
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108619251
2-(2,5-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 4633728
4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 4634684
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2H-pyrrol-5-one
CID 1080394
(2S)-2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1080434
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 2934517
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 4635084
2-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 3152545
(2S)-2-[4-(dimethylamino)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1080473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (CID 1033324) is (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The InChIKey is QJVMWKNIKZMCEU-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-12-7-8-16(28-12)19(24)17-18(13-4-2-5-14(22)10-13)23(21(26)20(17)25)11-15-6-3-9-27-15/h2,4-5,7-8,10,15,18,25H,3,6,9,11H2,1H3/t15-,18-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one has a molecular weight of 446.30 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 1033324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).